{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Utilities for working with Molecular Graphs\n",
    "\n",
    "Graphein wraps a lot of RDKit utilities and convenience functions. These can operate on both nx.Graph and normal RDKit Mols."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [],
   "source": [
    "# Install graphein if necessary\n",
    "#!pip install graphein"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7ff680091dc0>"
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "import numpy as np\n",
    "import graphein.molecule as gm\n",
    "import graphein.molecule.utils as utils\n",
    "\n",
    "g = gm.construct_graph(\n",
    "    smiles=\"CC1=C(C2=C(CCC(O2)(C)COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4)C(=C1O)C)C\",\n",
    "    generate_conformer=True,\n",
    "    edge_construction_funcs=[gm.add_atom_bonds],\n",
    "    config=None\n",
    "    )\n",
    "g.graph[\"rdmol\"]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "application/vnd.plotly.v1+json": {
       "config": {
        "plotlyServerURL": "https://plot.ly"
       },
       "data": [
        {
         "hoverinfo": "text+x+y+z",
         "marker": {
          "color": [
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           ],
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           ],
           [
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           ],
           [
            0.050383,
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           ],
           [
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           ],
           [
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          "width": 10
         },
         "mode": "lines",
         "text": [
          "distance_threshold / fully_connected",
          "distance_threshold / fully_connected",
          "distance_threshold / fully_connected",
          "bond / distance_threshold / fully_connected",
          "bond / distance_threshold / fully_connected",
          "bond / distance_threshold / fully_connected",
          "distance_threshold / fully_connected",
          "distance_threshold / fully_connected",
          "distance_threshold / fully_connected",
          "distance_threshold / fully_connected",
          "distance_threshold / fully_connected",
          "distance_threshold / fully_connected",
          "distance_threshold / fully_connected",
          "distance_threshold / fully_connected",
          "distance_threshold / fully_connected",
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           {
            "colorbar": {
             "outlinewidth": 0,
             "ticks": ""
            },
            "colorscale": [
             [
              0,
              "#0d0887"
             ],
             [
              0.1111111111111111,
              "#46039f"
             ],
             [
              0.2222222222222222,
              "#7201a8"
             ],
             [
              0.3333333333333333,
              "#9c179e"
             ],
             [
              0.4444444444444444,
              "#bd3786"
             ],
             [
              0.5555555555555556,
              "#d8576b"
             ],
             [
              0.6666666666666666,
              "#ed7953"
             ],
             [
              0.7777777777777778,
              "#fb9f3a"
             ],
             [
              0.8888888888888888,
              "#fdca26"
             ],
             [
              1,
              "#f0f921"
             ]
            ],
            "type": "surface"
           }
          ],
          "table": [
           {
            "cells": {
             "fill": {
              "color": "#EBF0F8"
             },
             "line": {
              "color": "white"
             }
            },
            "header": {
             "fill": {
              "color": "#C8D4E3"
             },
             "line": {
              "color": "white"
             }
            },
            "type": "table"
           }
          ]
         },
         "layout": {
          "annotationdefaults": {
           "arrowcolor": "#2a3f5f",
           "arrowhead": 0,
           "arrowwidth": 1
          },
          "autotypenumbers": "strict",
          "coloraxis": {
           "colorbar": {
            "outlinewidth": 0,
            "ticks": ""
           }
          },
          "colorscale": {
           "diverging": [
            [
             0,
             "#8e0152"
            ],
            [
             0.1,
             "#c51b7d"
            ],
            [
             0.2,
             "#de77ae"
            ],
            [
             0.3,
             "#f1b6da"
            ],
            [
             0.4,
             "#fde0ef"
            ],
            [
             0.5,
             "#f7f7f7"
            ],
            [
             0.6,
             "#e6f5d0"
            ],
            [
             0.7,
             "#b8e186"
            ],
            [
             0.8,
             "#7fbc41"
            ],
            [
             0.9,
             "#4d9221"
            ],
            [
             1,
             "#276419"
            ]
           ],
           "sequential": [
            [
             0,
             "#0d0887"
            ],
            [
             0.1111111111111111,
             "#46039f"
            ],
            [
             0.2222222222222222,
             "#7201a8"
            ],
            [
             0.3333333333333333,
             "#9c179e"
            ],
            [
             0.4444444444444444,
             "#bd3786"
            ],
            [
             0.5555555555555556,
             "#d8576b"
            ],
            [
             0.6666666666666666,
             "#ed7953"
            ],
            [
             0.7777777777777778,
             "#fb9f3a"
            ],
            [
             0.8888888888888888,
             "#fdca26"
            ],
            [
             1,
             "#f0f921"
            ]
           ],
           "sequentialminus": [
            [
             0,
             "#0d0887"
            ],
            [
             0.1111111111111111,
             "#46039f"
            ],
            [
             0.2222222222222222,
             "#7201a8"
            ],
            [
             0.3333333333333333,
             "#9c179e"
            ],
            [
             0.4444444444444444,
             "#bd3786"
            ],
            [
             0.5555555555555556,
             "#d8576b"
            ],
            [
             0.6666666666666666,
             "#ed7953"
            ],
            [
             0.7777777777777778,
             "#fb9f3a"
            ],
            [
             0.8888888888888888,
             "#fdca26"
            ],
            [
             1,
             "#f0f921"
            ]
           ]
          },
          "colorway": [
           "#636efa",
           "#EF553B",
           "#00cc96",
           "#ab63fa",
           "#FFA15A",
           "#19d3f3",
           "#FF6692",
           "#B6E880",
           "#FF97FF",
           "#FECB52"
          ],
          "font": {
           "color": "#2a3f5f"
          },
          "geo": {
           "bgcolor": "white",
           "lakecolor": "white",
           "landcolor": "#E5ECF6",
           "showlakes": true,
           "showland": true,
           "subunitcolor": "white"
          },
          "hoverlabel": {
           "align": "left"
          },
          "hovermode": "closest",
          "mapbox": {
           "style": "light"
          },
          "paper_bgcolor": "white",
          "plot_bgcolor": "#E5ECF6",
          "polar": {
           "angularaxis": {
            "gridcolor": "white",
            "linecolor": "white",
            "ticks": ""
           },
           "bgcolor": "#E5ECF6",
           "radialaxis": {
            "gridcolor": "white",
            "linecolor": "white",
            "ticks": ""
           }
          },
          "scene": {
           "xaxis": {
            "backgroundcolor": "#E5ECF6",
            "gridcolor": "white",
            "gridwidth": 2,
            "linecolor": "white",
            "showbackground": true,
            "ticks": "",
            "zerolinecolor": "white"
           },
           "yaxis": {
            "backgroundcolor": "#E5ECF6",
            "gridcolor": "white",
            "gridwidth": 2,
            "linecolor": "white",
            "showbackground": true,
            "ticks": "",
            "zerolinecolor": "white"
           },
           "zaxis": {
            "backgroundcolor": "#E5ECF6",
            "gridcolor": "white",
            "gridwidth": 2,
            "linecolor": "white",
            "showbackground": true,
            "ticks": "",
            "zerolinecolor": "white"
           }
          },
          "shapedefaults": {
           "line": {
            "color": "#2a3f5f"
           }
          },
          "ternary": {
           "aaxis": {
            "gridcolor": "white",
            "linecolor": "white",
            "ticks": ""
           },
           "baxis": {
            "gridcolor": "white",
            "linecolor": "white",
            "ticks": ""
           },
           "bgcolor": "#E5ECF6",
           "caxis": {
            "gridcolor": "white",
            "linecolor": "white",
            "ticks": ""
           }
          },
          "title": {
           "x": 0.05
          },
          "xaxis": {
           "automargin": true,
           "gridcolor": "white",
           "linecolor": "white",
           "ticks": "",
           "title": {
            "standoff": 15
           },
           "zerolinecolor": "white",
           "zerolinewidth": 2
          },
          "yaxis": {
           "automargin": true,
           "gridcolor": "white",
           "linecolor": "white",
           "ticks": "",
           "title": {
            "standoff": 15
           },
           "zerolinecolor": "white",
           "zerolinewidth": 2
          }
         }
        },
        "width": 620
       }
      }
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "gm.plotly_molecular_graph(g)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Fragments\n",
    "### Counting Fragments"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "1"
      ]
     },
     "execution_count": 12,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "utils.count_fragments(g)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Geometry\n",
    "\n",
    "### Computing the center of a molecule\n",
    "We can compute the centroid of a given conformation using: # TODO\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "array([-0.69532484,  0.09425642,  0.12058584])"
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "utils.get_center(g)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Computing Moments of Inertia"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(0.11697174259640879, 0.9956246683655998)"
      ]
     },
     "execution_count": 11,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "utils.get_shape_moments(g)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Fingerprints"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "<rdkit.DataStructs.cDataStructs.ExplicitBitVect at 0x7f5f46e82ca0>"
      ]
     },
     "execution_count": 14,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "utils.get_morgan_fp(g)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "array([0, 0, 0, ..., 0, 0, 0], dtype=int8)"
      ]
     },
     "execution_count": 15,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "utils.get_morgan_fp_np(g, radius=2, n_bits=2048)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Rings\n",
    "### Get size of largest ring"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "6"
      ]
     },
     "execution_count": 13,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "utils.get_max_ring_size(g)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Scores\n",
    "### QED - Quantitative Estimate of Druglikeness"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "0.7166041254699328"
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "utils.get_qed_score(g)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## String Representations"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'CC1=C(C)C2=C(CCC(C)(COC3=CC=C(CC4SC(=O)NC4=O)C=C3)O2)C(C)=C1O'"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# Mol / Graph -> SMILES\n",
    "smiles = utils.get_smiles(g)\n",
    "smiles"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7fbe39fdd640>"
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# SMILES -> Mol\n",
    "utils.get_mol(smiles)"
   ]
  }
 ],
 "metadata": {
  "interpreter": {
   "hash": "0ab7f988027852efc1ebacd06db3f130eb65d2a20cb6a366311359132c20a952"
  },
  "kernelspec": {
   "display_name": "Python 3.8.13 ('graphein')",
   "language": "python",
   "name": "python3"
  },
  "language_info": {
   "codemirror_mode": {
    "name": "ipython",
    "version": 3
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
   "version": "3.8.13"
  },
  "orig_nbformat": 4
 },
 "nbformat": 4,
 "nbformat_minor": 2
}
